update: cleanups

Author: VsevolodX

assets/applications/input_files_templates/python/plot_wavefunction.pyi

@@ -3,8 +3,6 @@
 #  And saves static                                                #
 # ---------------------------------------------------------------- #
 
-import json
-
 import matplotlib
 import numpy as np
 
@@ -22,7 +20,7 @@ psi_amplitude = np.abs(psi_r)
 # Create static PNG plot
 fig, ax = plt.subplots(figsize=(10, 6))
 ax.plot(z, psi_amplitude, 'b-', linewidth=2)
-ax.set_xlabel('Position z (Å)', fontsize=12)
+ax.set_xlabel('Position z (alat)', fontsize=12)
 ax.set_ylabel('Wavefunction amplitude |ψ| (a.u.)', fontsize=12)
 ax.set_title('Wavefunction along z-axis', fontsize=14)
 ax.grid(True, alpha=0.3)

assets/workflows/subworkflows/espresso/plot_wavefunction.yml

@@ -15,7 +15,7 @@ units:
       name: plot WFN
       results:
         - name: file_content
-          basename: wf_r.png
-          filetype: image
+          basename: "wf_r.png"
+          filetype: "image"
     type: executionBuilder
 

assets/workflows/workflows/espresso/wavefunction_amplitude.yml

@@ -3,9 +3,9 @@ name: Wavefunction Amplitude
 # To plot a different band, edit the workflow in the UI:
 #   1. Open "Wavefunction Amplitude" subworkflow unit
 #   2. Find the "Select Band" assignment (last assignment unit before pp_wfn)
-#   3. Change the value:
-#      - 'KBAND_VALUE_BELOW_EF' → valence band (VBM, highest occupied)
-#      - 'KBAND_VALUE_ABOVE_EF' → conduction band (CBM, lowest unoccupied)
+#   3. Change the value for "KBAND_VALUE" to one of:
+#      - 'KBAND_VALUE_BELOW_EF' (to plot the highest occupied band)
+#      - 'KBAND_VALUE_BELOW_EF+1'  (to plot the lowest unoccupied band)
 
 properties:
   - atomic_forces

data/workflows/subworkflows/espresso/plot_wavefunction.json

@@ -82,11 +82,11 @@
             "input": [
                 {
                     "applicationName": "python",
-                    "content": "# ---------------------------------------------------------------- #\n#  Generate wavefunction plot from pp.x output                     #\n#  And saves static                                                #\n# ---------------------------------------------------------------- #\n\nimport json\n\nimport matplotlib\nimport numpy as np\n\nmatplotlib.use('Agg')  # Non-interactive backend\nimport matplotlib.pyplot as plt\n\n# Load wavefunction data from pp.x output\ndata = np.loadtxt('wf_r.dat')\nz = data[:, 0]\npsi_r = data[:, 1]\n\n# Calculate wavefunction amplitude\npsi_amplitude = np.abs(psi_r)\n\n# Create static PNG plot\nfig, ax = plt.subplots(figsize=(10, 6))\nax.plot(z, psi_amplitude, 'b-', linewidth=2)\nax.set_xlabel('Position z (Å)', fontsize=12)\nax.set_ylabel('Wavefunction amplitude |ψ| (a.u.)', fontsize=12)\nax.set_title('Wavefunction along z-axis', fontsize=14)\nax.grid(True, alpha=0.3)\nplt.tight_layout()\nplt.savefig('wf_r.png', dpi=150, bbox_inches='tight')\nplt.close()\n",
+                    "content": "# ---------------------------------------------------------------- #\n#  Generate wavefunction plot from pp.x output                     #\n#  And saves static                                                #\n# ---------------------------------------------------------------- #\n\nimport matplotlib\nimport numpy as np\n\nmatplotlib.use('Agg')  # Non-interactive backend\nimport matplotlib.pyplot as plt\n\n# Load wavefunction data from pp.x output\ndata = np.loadtxt('wf_r.dat')\nz = data[:, 0]\npsi_r = data[:, 1]\n\n# Calculate wavefunction amplitude\npsi_amplitude = np.abs(psi_r)\n\n# Create static PNG plot\nfig, ax = plt.subplots(figsize=(10, 6))\nax.plot(z, psi_amplitude, 'b-', linewidth=2)\nax.set_xlabel('Position z (alat)', fontsize=12)\nax.set_ylabel('Wavefunction amplitude |ψ| (a.u.)', fontsize=12)\nax.set_title('Wavefunction along z-axis', fontsize=14)\nax.grid(True, alpha=0.3)\nplt.tight_layout()\nplt.savefig('wf_r.png', dpi=150, bbox_inches='tight')\nplt.close()\n",
                     "contextProviders": [],
                     "executableName": "python",
                     "name": "script.py",
-                    "rendered": "# ---------------------------------------------------------------- #\n#  Generate wavefunction plot from pp.x output                     #\n#  And saves static                                                #\n# ---------------------------------------------------------------- #\n\nimport json\n\nimport matplotlib\nimport numpy as np\n\nmatplotlib.use('Agg')  # Non-interactive backend\nimport matplotlib.pyplot as plt\n\n# Load wavefunction data from pp.x output\ndata = np.loadtxt('wf_r.dat')\nz = data[:, 0]\npsi_r = data[:, 1]\n\n# Calculate wavefunction amplitude\npsi_amplitude = np.abs(psi_r)\n\n# Create static PNG plot\nfig, ax = plt.subplots(figsize=(10, 6))\nax.plot(z, psi_amplitude, 'b-', linewidth=2)\nax.set_xlabel('Position z (Å)', fontsize=12)\nax.set_ylabel('Wavefunction amplitude |ψ| (a.u.)', fontsize=12)\nax.set_title('Wavefunction along z-axis', fontsize=14)\nax.grid(True, alpha=0.3)\nplt.tight_layout()\nplt.savefig('wf_r.png', dpi=150, bbox_inches='tight')\nplt.close()\n",
+                    "rendered": "# ---------------------------------------------------------------- #\n#  Generate wavefunction plot from pp.x output                     #\n#  And saves static                                                #\n# ---------------------------------------------------------------- #\n\nimport matplotlib\nimport numpy as np\n\nmatplotlib.use('Agg')  # Non-interactive backend\nimport matplotlib.pyplot as plt\n\n# Load wavefunction data from pp.x output\ndata = np.loadtxt('wf_r.dat')\nz = data[:, 0]\npsi_r = data[:, 1]\n\n# Calculate wavefunction amplitude\npsi_amplitude = np.abs(psi_r)\n\n# Create static PNG plot\nfig, ax = plt.subplots(figsize=(10, 6))\nax.plot(z, psi_amplitude, 'b-', linewidth=2)\nax.set_xlabel('Position z (alat)', fontsize=12)\nax.set_ylabel('Wavefunction amplitude |ψ| (a.u.)', fontsize=12)\nax.set_title('Wavefunction along z-axis', fontsize=14)\nax.grid(True, alpha=0.3)\nplt.tight_layout()\nplt.savefig('wf_r.png', dpi=150, bbox_inches='tight')\nplt.close()\n",
                     "schemaVersion": "2022.8.16"
                 },
                 {

data/workflows/workflows/espresso/wavefunction_amplitude.json

@@ -418,11 +418,11 @@
                     "input": [
                         {
                             "applicationName": "python",
-                            "content": "# ---------------------------------------------------------------- #\n#  Generate wavefunction plot from pp.x output                     #\n#  And saves static                                                #\n# ---------------------------------------------------------------- #\n\nimport json\n\nimport matplotlib\nimport numpy as np\n\nmatplotlib.use('Agg')  # Non-interactive backend\nimport matplotlib.pyplot as plt\n\n# Load wavefunction data from pp.x output\ndata = np.loadtxt('wf_r.dat')\nz = data[:, 0]\npsi_r = data[:, 1]\n\n# Calculate wavefunction amplitude\npsi_amplitude = np.abs(psi_r)\n\n# Create static PNG plot\nfig, ax = plt.subplots(figsize=(10, 6))\nax.plot(z, psi_amplitude, 'b-', linewidth=2)\nax.set_xlabel('Position z (Å)', fontsize=12)\nax.set_ylabel('Wavefunction amplitude |ψ| (a.u.)', fontsize=12)\nax.set_title('Wavefunction along z-axis', fontsize=14)\nax.grid(True, alpha=0.3)\nplt.tight_layout()\nplt.savefig('wf_r.png', dpi=150, bbox_inches='tight')\nplt.close()\n",
+                            "content": "# ---------------------------------------------------------------- #\n#  Generate wavefunction plot from pp.x output                     #\n#  And saves static                                                #\n# ---------------------------------------------------------------- #\n\nimport matplotlib\nimport numpy as np\n\nmatplotlib.use('Agg')  # Non-interactive backend\nimport matplotlib.pyplot as plt\n\n# Load wavefunction data from pp.x output\ndata = np.loadtxt('wf_r.dat')\nz = data[:, 0]\npsi_r = data[:, 1]\n\n# Calculate wavefunction amplitude\npsi_amplitude = np.abs(psi_r)\n\n# Create static PNG plot\nfig, ax = plt.subplots(figsize=(10, 6))\nax.plot(z, psi_amplitude, 'b-', linewidth=2)\nax.set_xlabel('Position z (alat)', fontsize=12)\nax.set_ylabel('Wavefunction amplitude |ψ| (a.u.)', fontsize=12)\nax.set_title('Wavefunction along z-axis', fontsize=14)\nax.grid(True, alpha=0.3)\nplt.tight_layout()\nplt.savefig('wf_r.png', dpi=150, bbox_inches='tight')\nplt.close()\n",
                             "contextProviders": [],
                             "executableName": "python",
                             "name": "script.py",
-                            "rendered": "# ---------------------------------------------------------------- #\n#  Generate wavefunction plot from pp.x output                     #\n#  And saves static                                                #\n# ---------------------------------------------------------------- #\n\nimport json\n\nimport matplotlib\nimport numpy as np\n\nmatplotlib.use('Agg')  # Non-interactive backend\nimport matplotlib.pyplot as plt\n\n# Load wavefunction data from pp.x output\ndata = np.loadtxt('wf_r.dat')\nz = data[:, 0]\npsi_r = data[:, 1]\n\n# Calculate wavefunction amplitude\npsi_amplitude = np.abs(psi_r)\n\n# Create static PNG plot\nfig, ax = plt.subplots(figsize=(10, 6))\nax.plot(z, psi_amplitude, 'b-', linewidth=2)\nax.set_xlabel('Position z (Å)', fontsize=12)\nax.set_ylabel('Wavefunction amplitude |ψ| (a.u.)', fontsize=12)\nax.set_title('Wavefunction along z-axis', fontsize=14)\nax.grid(True, alpha=0.3)\nplt.tight_layout()\nplt.savefig('wf_r.png', dpi=150, bbox_inches='tight')\nplt.close()\n",
+                            "rendered": "# ---------------------------------------------------------------- #\n#  Generate wavefunction plot from pp.x output                     #\n#  And saves static                                                #\n# ---------------------------------------------------------------- #\n\nimport matplotlib\nimport numpy as np\n\nmatplotlib.use('Agg')  # Non-interactive backend\nimport matplotlib.pyplot as plt\n\n# Load wavefunction data from pp.x output\ndata = np.loadtxt('wf_r.dat')\nz = data[:, 0]\npsi_r = data[:, 1]\n\n# Calculate wavefunction amplitude\npsi_amplitude = np.abs(psi_r)\n\n# Create static PNG plot\nfig, ax = plt.subplots(figsize=(10, 6))\nax.plot(z, psi_amplitude, 'b-', linewidth=2)\nax.set_xlabel('Position z (alat)', fontsize=12)\nax.set_ylabel('Wavefunction amplitude |ψ| (a.u.)', fontsize=12)\nax.set_title('Wavefunction along z-axis', fontsize=14)\nax.grid(True, alpha=0.3)\nplt.tight_layout()\nplt.savefig('wf_r.png', dpi=150, bbox_inches='tight')\nplt.close()\n",
                             "schemaVersion": "2022.8.16"
                         },
                         {

dist/js/application.d.ts

@@ -969,7 +969,11 @@ export declare class ApplicationStandata extends Standata<ApplicationVersionsMap
                             templateName: string;
                         }[];
                         monitors: string[];
-                        results: string[];
+                        results: {
+                            basename: string;
+                            filetype: string;
+                            name: string;
+                        }[];
                     };
                     "pyml:custom": {
                         applicationName: string;